3-(hydrazinecarbonyl)-N-[3-(trifluoromethyl)phenyl]propanamide

• ChemBase ID: 60480
• Molecular Formular: C11H12F3N3O2
• Molecular Mass: 275.2270896
• Monoisotopic Mass: 275.0881613
• SMILES: C(c1cc(NC(=O)CCC(=O)NN)ccc1)(F)(F)F
• Canonical SMILES: NNC(=O)CCC(=O)Nc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C11H12F3N3O2/c12-11(13,14)7-2-1-3-8(6-7)16-9(18)4-5-10(19)17-15/h1-3,6H,4-5,15H2,(H,16,18)(H,17,19)
• InChIKey: OWPAJNNZKYAXSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(hydrazinecarbonyl)-N-[3-(trifluoromethyl)phenyl]propanamide
• IUPAC Traditional name: 3-(hydrazinecarbonyl)-N-[3-(trifluoromethyl)phenyl]propanamide
• Synonyms: 4-Hydrazino-4-oxo-N-[3-(trifluoromethyl)phenyl]-butanamide

Database IDs

• MDL Number: MFCD04002057
• PubChem SID: 162026221
• PubChem CID: 56760766

CALCULATED PROPERTIES

• Acid pKa: 11.302006
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.80896837
• LogD (pH = 7.4): 0.8101839
• Log P: 0.8102491
• Molar Refractivity: 64.0943 cm^3
• Polarizability: 22.816404 Å^3
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false